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BMRB: 34417

6SAA

M-TRTX-Preg1a (Poecilotheria regalis)

Authors

Meudal, H., Landon, C., Delmas, A.F.

Assembly

U1-theraphotoxin-Pf3

Entity

1. U1-theraphotoxin-Pf3 (polymer, Thiol state: all disulfide bound), 28 monomers, 2921.494 Da Detail

RCLHAGAACS GPIQKIPCCG TCSRRKCT

Formula weight

2921.494 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS19:SG
2	disulfide	sing	1:CYS9:SG	1:CYS22:SG
3	disulfide	sing	1:CYS18:SG	1:CYS27:SG

Source organism

Poecilotheria formosa

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 82.7 %, Completeness (bb): 77.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.7 % (244 of 295)	93.5 % (144 of 154)	67.6 % (75 of 111)	83.3 % (25 of 30)
Backbone	77.4 % (127 of 164)	89.5 % (51 of 57)	63.0 % (51 of 81)	96.2 % (25 of 26)
Sidechain	90.4 % (141 of 156)	95.9 % (93 of 97)	87.3 % (48 of 55)	0.0 % (0 of 4)
Aromatic	50.0 % (2 of 4)	100.0 % (2 of 2)	0.0 % (0 of 2)
Methyl	90.9 % (20 of 22)	90.9 % (10 of 11)	90.9 % (10 of 11)

1. entity 1

RCLHAGAACS GPIQKIPCCG TCSRRKCT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.5 mM [1-28]M-TRTX-Preg1a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	[1-28]M-TRTX-Preg1a	natural abundance		0.5 mM

Release date

2020-07-12

Citation

A Venomics Approach Coupled to High-Throughput Toxin Production Strategies Identifies the First Venom-Derived Melanocortin Receptor Agonists
Reynaud, S., Ciolek, J., Degueldre, M., Saez, N.J., Sequeira, A.F., Duhoo, Y., Bras, J.L.A., Meudal, H., Cabo Diez, M., Fernandez Pedrosa, V., Verdenaud, M., Boeri, J., Pereira Ramos, O., Ducancel, F., Vanden Driessche, M., Fourmy, R., Violette, A., Upert, G., Mourier, G., Beck-Sickinger, A.G., Morl, K., Landon, C., Fontes, C.M.G.A., Minambres Herraiz, R., Rodriguez de la Vega, R.C., Peigneur, S., Tytgat, J., Quinton, L., De Pauw, E., Vincentelli, R., Servent, D., Gilles, N.
J. Med. Chem. (2020), 63, 8250-8264, PubMed 32602722 , DOI 10.1021/acs.jmedchem.0c00485 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 34418 released on 2020-07-12
Title M-BUTX-Ptr1a (Parabuthus transvaalicus)

Related entities 1. U1-theraphotoxin-Pf3, : 1 : 11 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34417_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:CYS:SG	1:19:CYS:SG	oxidized, CA 53.401, CB 42.273 ppm	oxidized, CA 56.661, CB 38.55 ppm	n/a
1:9:CYS:SG	1:22:CYS:SG	oxidized, CA 53.98, CB 46.069 ppm	oxidized, CA 54.909, CB 39.556 ppm	n/a
1:18:CYS:SG	1:27:CYS:SG	oxidized 96.7%, reduced 3.3%, CA 54.868, CB 34.572 ppm	oxidized 98.2%, reduced 1.8%, CA 52.4, CB 34.555 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34417_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	275		100.0 (chain: 1, length: 28)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 28, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 174
  - ¹³C chemical shifts: 76
  - ¹⁵N chemical shifts: 25
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	154	152	98.7
¹³C chemical shifts	111	76	68.5
¹⁵N chemical shifts	30	25	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	56	98.2
¹³C chemical shifts	56	28	50.0
¹⁵N chemical shifts	26	25	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	97	96	99.0
¹³C chemical shifts	55	48	87.3
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0
¹³C chemical shifts	11	10	90.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0
¹³C chemical shifts	2	0	0.0

Keywords GPCR, TOXIN, animal toxin, melanocortin receptor, screening

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Found 1 Document (0.515 seconds)

BMRB: 34417

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. U1-theraphotoxin-Pf3, : 1 : 11 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail